N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide

C23H21F6N3O3S — CID 43997556

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C23H21F6N3O3S/c1-34-17-2-3-18-19(13-17)36-21(30-18)32(5-4-31-6-8-35-9-7-31)20(33)14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h2-3,10-13H,4-9H2,1H3
InChIKeyZJRRSGOZSNILBO-UHFFFAOYSA-N
MW533.49 g/mol
LogP5.32
Rot. Bonds6

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 43997556) has the molecular formula C23H21F6N3O3S and a molecular weight of 533.49 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID43997556
Molecular FormulaC23H21F6N3O3S
Molecular Weight533.49 g/mol
Exact Mass533.12
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C23H21F6N3O3S/c1-34-17-2-3-18-19(13-17)36-21(30-18)32(5-4-31-6-8-35-9-7-31)20(33)14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h2-3,10-13H,4-9H2,1H3
InChIKeyZJRRSGOZSNILBO-UHFFFAOYSA-N
XLogP5.32
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44933125
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 121046548
3-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622633
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 29137986
2,5-dichloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)thiophene-3-carboxamide
CID 29137942
3,5-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137810
3,4-diethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 43997472
4-tert-butyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935346
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44899683
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071477
3,5-dimethoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278273

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide (CID 43997556) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide is COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is ZJRRSGOZSNILBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O3S/c1-34-17-2-3-18-19(13-17)36-21(30-18)32(5-4-31-6-8-35-9-7-31)20(33)14-10-15(22(24,25)26)12-16(11-14)23(27,28)29/h2-3,10-13H,4-9H2,1H3.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 533.49 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 43997556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).